Information card for entry 2220595

Structure parameters

• Chemical name: Diaqua(5-methylpyrazine-2-carboxylato-k^2^<i>N</i>^1^,<i>O</i>)iron(II)
• Formula: C12 H14 Fe N4 O6
• Calculated formula: C12 H14 Fe N4 O6
• SMILES: C1(=O)c2cnc(c[n]2[Fe]2(O1)([OH2])([n]1c(C(=O)O2)cnc(c1)C)[OH2])C
• Title of publication: Diaqua(5-methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)iron(II)
• Authors of publication: Fan, Guang; Sun, Jia-Juan; Zhang, Jun-Cai; Ma, Zhan-Ying; Gao, Sheng-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m107
• a: 5.068 ± 0.001 Å
• b: 6.401 ± 0.001 Å
• c: 12.381 ± 0.0012 Å
• α: 103.851 ± 0.002°
• β: 91.079 ± 0.001°
• γ: 108.34 ± 0.002°
• Cell volume: 368.22 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes